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CHEMBRIDGE-ZINC04980850

 MMsINC code: MMs00818171
Type: Tautomer
Formula: C18H28N2
SMILES:   N(C)(C)c1ccc(cc1)CN1C2C(CCCC2)CCC1
InChI:   InChI=1/C18H28N2/c1-19(2)17-11-9-15(10-12-17)14-20-13-5-7-16-6-3-4-8-18(16)20/h9-12,16,18H,3-8,13-14H2,1-2H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -3.08182  SlogP: 4.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114263  Sterimol/B1: 2.8779  Sterimol/B2: 3.27519  Sterimol/B3: 4.80914
  Sterimol/B4: 6.06417  Sterimol/L: 14.1596 
 
 Surface and Volume Properties
  Accessible surface: 523.741  Positive charged surface: 426.079  Negative charged surface: 97.6621  Volume: 304.75
  Hydrophobic surface: 518.889  Hydrophilic surface: 4.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00818170
CHEMBRIDGE-ZINC04980850